methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate

C26H42O4 — CID 90829571

IUPACmethyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4(C(=O)OC)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O4/c1-6-7-16(2)19-8-9-20-18-14-22(28)26(23(29)30-5)15-17(27)10-13-25(26,4)21(18)11-12-24(19,20)3/h16,18-22,28H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22?,24-,25-,26?/m1/s1
InChIKeyHXLYMQCVKOPCTC-LEVBITEXSA-N
MW418.62 g/mol
LogP5.16
Rot. Bonds4

About methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate

methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate (PubChem CID 90829571) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
PubChem CID90829571
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4(C(=O)OC)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O4/c1-6-7-16(2)19-8-9-20-18-14-22(28)26(23(29)30-5)15-17(27)10-13-25(26,4)21(18)11-12-24(19,20)3/h16,18-22,28H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22?,24-,25-,26?/m1/s1
InChIKeyHXLYMQCVKOPCTC-LEVBITEXSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-17-[(2R)-pentan-2-yl]-1,2,4,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carboxylate
CID 118038735
4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide
CID 142489059
methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate
CID 91243060
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
CID 18724299
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101372233
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
CID 160877978
(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
CID 90950726

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate?
The IUPAC name of methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate (CID 90829571) is methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate.
What is the SMILES notation for methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate?
The canonical SMILES for methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4(C(=O)OC)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate?
The InChIKey is HXLYMQCVKOPCTC-LEVBITEXSA-N. The full InChI is InChI=1S/C26H42O4/c1-6-7-16(2)19-8-9-20-18-14-22(28)26(23(29)30-5)15-17(27)10-13-25(26,4)21(18)11-12-24(19,20)3/h16,18-22,28H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22?,24-,25-,26?/m1/s1.
What are the key properties of methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate?
methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate has a molecular weight of 418.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate is sourced from PubChem (CID 90829571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).